2-Acetylthiophene
PubChem CID: 6920
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| Compound Synonyms | 2-ACETYLTHIOPHENE, 88-15-3, 1-thiophen-2-yl-ethanone, 1-(2-Thienyl)ethanone, Methyl 2-thienyl ketone, 1-(thiophen-2-yl)ethanone, 2-Acetothienone, 2-Acetothiophene, Ethanone, 1-(2-thienyl)-, 2-Thienyl methyl ketone, 1-thiophen-2-ylethanone, Ketone, methyl 2-thienyl, 2-acetyl thiophene, alpha-Acetylthiophene, 1-(thiophen-2-yl)ethan-1-one, 2-Acethylthiophene, 1-(2-thienyl)-ethanone, NSC 2345, Methyl-2-thienyl ketone, 2-Acetylthiophen, THIOPHENE,2-ACETYL, 97511-16-5, EINECS 201-804-6, BRN 0107910, AI3-08491, 5ASO208T20, NSC-2345, MFCD00005442, 2-(ACETYL)THIOFURAN, CHEMBL401911, DTXSID2058960, 5-17-09-00387 (Beilstein Handbook Reference), 2Acetothiophene, 2Acetothienone, 2acetylthiophene, acetyl-thiophene, 2-acetylthiole, alphaAcetylthiophene, 2-Acetyl-thiophene, ACETYLTHIOPHENE, 1(2Thienyl)ethanone, 2Thienyl methyl ketone, Methyl 2thienyl ketone, Ketone, methyl 2thienyl, Ethanone, 1(2thienyl), 2-Acetylthiophene, 98%, SCHEMBL3798, WLN: T5SJ BV1, BIDD:GT0210, UNII-5ASO208T20, 1-(2-Thienyl)ethanone, 9CI, DTXCID8048608, NSC2345, CHEBI:179841, 2-Acetylthiophene, >=98%, FG, BCP24442, STR01324, BDBM50376211, STL183822, 2-Acetylthiophene, analytical standard, AKOS000119817, AC-4918, CS-W020047, FA10255, PS-3261, HY-20585, DB-038374, A0724, NS00022862, EN300-17951, W18336, A842486, Q27261757, Z57127896, F0001-2186, 201-804-6 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 45.3 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCCC1 |
| Deep Smiles | CC=O)ccccs5 |
| Heavy Atom Count | 8.0 |
| Classyfire Class | Organooxygen compounds |
| Description | Organoleptic which contributes to several aromas. 2-Acetylthiophene is found in kohlrabi. |
| Scaffold Graph Node Level | C1CCSC1 |
| Classyfire Subclass | Carbonyl compounds |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 101.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | O42713 |
| Iupac Name | 1-thiophen-2-ylethanone |
| Prediction Hob | 1.0 |
| Class | Carbonyl compounds |
| Veber Rule | True |
| Classyfire Superclass | Organic oxygen compounds |
| Xlogp | 1.2 |
| Superclass | Organooxygen compounds |
| Subclass | Ketones |
| Gsk 4 400 Rule | True |
| Molecular Formula | C6H6OS |
| Scaffold Graph Node Bond Level | c1ccsc1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | WYJOVVXUZNRJQY-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.1666666666666666 |
| Logs | -1.282 |
| Rotatable Bond Count | 1.0 |
| State | Liquid |
| Logd | 1.301 |
| Synonyms | 1-(2-Thienyl)-ethanone, 1-(2-Thienyl)ethanone, 1-(2-Thienyl)ethanone, 9CI, 1-thiophen-2-yl-ethanone, 2-acethylthiophene, 2-Acetothienone, 2-Acetothiophene, 2-Acetylthiophen, 2-Thienyl methyl ketone, Alpha-acetylthiophene, Ethanone, 1-(2-thienyl)-, Ketone, methyl 2-thienyl, Methyl 2-thienyl ketone, Methyl-2-thienyl ketone, THIOPHENE,2-ACETYL, 1-(2-Thienyl)ethanone, 9ci, 1-Thiophen-2-yl-ethanone, 2-Acethylthiophene, alpha-Acetylthiophene, THIOPHENE,2-acetyl, 2-Acetylthiophene, 2-acetylthiophen, 2-acetylthiophene |
| Substituent Name | Aryl alkyl ketone, Heteroaromatic compound, Thiophene, Organoheterocyclic compound, Hydrocarbon derivative, Aromatic heteromonocyclic compound |
| Esol Class | Very soluble |
| Functional Groups | cC(C)=O, csc |
| Compound Name | 2-Acetylthiophene |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 126.014 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 126.014 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 126.18 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aromatic heteromonocyclic compounds |
| Lipinski Rule Of 5 | True |
| Esol | -1.8063159999999998 |
| Inchi | InChI=1S/C6H6OS/c1-5(7)6-3-2-4-8-6/h2-4H,1H3 |
| Smiles | CC(=O)C1=CC=CS1 |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Aryl alkyl ketones |
- 1. Outgoing r'ship
FOUND_INto/from Achillea Nana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Aconitum Napellus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Astragalus Bisulcatus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Baccharoides Lasiopus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Ballota Limbata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Bidens Pilosa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 7. Outgoing r'ship
FOUND_INto/from Boenninghausenia Albiflora (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 8. Outgoing r'ship
FOUND_INto/from Bothriocline Ripensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 9. Outgoing r'ship
FOUND_INto/from Brachyglottis Bidwillii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 10. Outgoing r'ship
FOUND_INto/from Brassica Oleracea (Plant) Rel Props:Source_db:cmaup_ingredients;fooddb_chem_all;npass_chem_all - 11. Outgoing r'ship
FOUND_INto/from Calea Lantanoides (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 12. Outgoing r'ship
FOUND_INto/from Chromolaena Odorata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 13. Outgoing r'ship
FOUND_INto/from Cibotium Barometz (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 14. Outgoing r'ship
FOUND_INto/from Coronilla Cretica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 15. Outgoing r'ship
FOUND_INto/from Drosera Indica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 16. Outgoing r'ship
FOUND_INto/from Drummondita Hassellii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 17. Outgoing r'ship
FOUND_INto/from Dysosma Pleianthum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 18. Outgoing r'ship
FOUND_INto/from Elaeodendron Alluaudianum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 19. Outgoing r'ship
FOUND_INto/from Ephedra Distachya (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 20. Outgoing r'ship
FOUND_INto/from Flindersia Xanthoxyla (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 21. Outgoing r'ship
FOUND_INto/from Galium Mollugo (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 22. Outgoing r'ship
FOUND_INto/from Gardenia Imperialis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 23. Outgoing r'ship
FOUND_INto/from Gomesa Radicans (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 24. Outgoing r'ship
FOUND_INto/from Grindelia Scorzonerifolia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 25. Outgoing r'ship
FOUND_INto/from Lepidium Graminifolium (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 26. Outgoing r'ship
FOUND_INto/from Lonchocarpus Atropurpureus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 27. Outgoing r'ship
FOUND_INto/from Pinus Flexilis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 28. Outgoing r'ship
FOUND_INto/from Psilotum Nudum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 29. Outgoing r'ship
FOUND_INto/from Senegalia Mellifera (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 30. Outgoing r'ship
FOUND_INto/from Typha Latifolia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 31. Outgoing r'ship
FOUND_INto/from Uncaria Sterrophylla (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 32. Outgoing r'ship
FOUND_INto/from Vicia Amoena (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all